1JR4
CATECHOL O-METHYLTRANSFERASE BISUBSTRATE-INHIBITOR COMPLEX
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | ENRAF-NONIUS FR571 |
| Temperature [K] | 110 |
| Detector technology | IMAGE PLATE |
| Collection date | 2000-12-19 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 50.600, 50.600, 167.700 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 24.210 - 2.630 |
| Rwork | 0.223 |
| R-free | 0.28000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | UNPUBLISHED COMT TERNARY COMPLEX (WINKLER F.) |
| RMSD bond length | 0.007 |
| RMSD bond angle | 23.500 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNX (2000) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.700 |
| High resolution limit [Å] | 2.600 * | 2.630 |
| Rmerge | 0.054 * | 0.279 * |
| Number of reflections | 22407 | |
| <I/σ(I)> | 10.2 | 2.7 |
| Completeness [%] | 97.8 | 95.4 |
| Redundancy | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion * | 5.5 | 293 | 25% PEG 8000, 100mM ammonium sulfate, 100 mM bis-Tris, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | reservoir | PEG8000 | 25 (%) | |
| 2 | 1 | reservoir | ammonium sulfate | 100 (mM) | |
| 3 | 1 | reservoir | Bis-Tris | 100 (mM) | pH5.5 |
| 4 | 1 | drop | COMT | 10 (mg/ml) | |
| 5 | 1 | drop | 5 (mM) | ||
| 6 | 1 | drop | inhibitor 3 | 1.6 (mM) |
